# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 23 15:13:43 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 4-(5-{[(2-chloropyridin-4-yl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NCc4ccnc(Cl)c4)c2c1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 1EH  1EH  4-(5-{[(2-chloropyridin-4-yl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide  ligand  42  28  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1EH
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 1EH  CAB  C   CR16  0  -0.320  -6.0985   0.8525   0.1789
 1EH  CAE  C   CR6   0   0.166  -6.9153   1.1845  -0.8896
 1EH  CL   CL  CL    0  -0.109  -8.5693   1.6087  -0.5676
 1EH  NAH  N   N     0  -0.398  -6.5409   1.2117  -2.1445
 1EH  CAF  C   CR16  0  -0.055  -5.2750   0.8885  -2.4014
 1EH  CAC  C   CR16  0  -0.351  -4.3650   0.5346  -1.4224
 1EH  CAA  C   CR6   0   0.193  -4.7809   0.5153  -0.0949
 1EH  CAD  C   CH2   0  -0.340  -3.8672   0.0950   1.0269
 1EH  NAG  N   NH1   0  -0.669  -2.4807   0.3966   0.7835
 1EH  CAM  C   C     0   0.560  -2.0350   1.6680   0.7984
 1EH  OAP  O   O     0  -0.466  -2.7737   2.6178   1.0074
 1EH  CAL  C   CR5   0  -0.321  -0.5957   1.8737   0.5402
 1EH  SAK  S   S2    0   0.252   0.4513   0.6722  -0.1120
 1EH  CAO  C   CR15  0  -0.169   0.0812   3.0387   0.7706
 1EH  CAN  C   CR15  0  -0.194   1.4504   2.9548   0.4387
 1EH  CAJ  C   CR5   0  -0.248   1.8114   1.7270  -0.0491
 1EH  CAV  C   CR6   0   0.108   3.1244   1.3217  -0.5516
 1EH  CAY  C   CR16  0  -0.312   3.8198   2.1799  -1.3888
 1EH  CAX  C   CR16  0  -0.251   5.0727   1.8414  -1.9084
 1EH  CAT  C   CR16  0  -0.283   5.6611   0.6295  -1.6125
 1EH  CAQ  C   CR56  0  -0.227   4.9753  -0.2338  -0.7631
 1EH  SAS  S   S2    0   0.250   5.5249  -1.7835  -0.2329
 1EH  CAR  C   CR56  0   0.237   3.7198   0.0873  -0.2136
 1EH  CAU  C   CR15  0  -0.272   3.2527  -0.9439   0.6589
 1EH  CAW  C   CR5   0  -0.298   4.1072  -1.9930   0.7483
 1EH  CAZ  C   C     0   0.511   3.8635  -3.1875   1.5960
 1EH  OBB  O   O     0  -0.469   2.7707  -3.3533   2.1173
 1EH  NBA  N   NH2   0  -0.822   4.8862  -4.0419   1.7379
 1EH  H1   H   HCR6  0   0.288  -6.4778   0.8615   1.1920
 1EH  H2   H   HCR6  0   0.277  -4.9772   0.9139  -3.4427
 1EH  H3   H   HCR6  0   0.270  -3.3502   0.2814  -1.6968
 1EH  H4   H   HCH2  0   0.271  -4.2049   0.5464   1.9621
 1EH  H5   H   HCH2  0   0.299  -3.9456  -0.9852   1.1537
 1EH  H6   H   HNH1  0   0.414  -1.8371  -0.3760   0.7413
 1EH  H7   H   HCR5  0   0.278  -0.3868   3.9224   1.1791
 1EH  H8   H   HCR5  0   0.275   2.1543   3.7649   0.5661
 1EH  H9   H   HCR6  0   0.267   3.3719   3.1248  -1.6671
 1EH  H10  H   HCR6  0   0.274   5.5794   2.5367  -2.5637
 1EH  H11  H   HCR6  0   0.280   6.6255   0.3623  -2.0229
 1EH  H12  H   HCR5  0   0.276   2.3325  -0.9024   1.2228
 1EH  H13  H   HNH2  0   0.414   5.8191  -3.8561   1.4098
 1EH  H14  H   HNH2  0   0.413   4.7707  -4.8560   2.3202

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 1EH  OAP  CAM  double    1.221  0.020  1.221
 1EH  CL   CAE  single    1.738  0.020  1.738
 1EH  CAB  CAE  aromatic  1.385  0.020  1.385
 1EH  CAB  CAA  aromatic  1.387  0.020  1.387
 1EH  CAE  NAH  aromatic  1.310  0.020  1.310
 1EH  CAD  CAA  single    1.507  0.020  1.507
 1EH  CAD  NAG  single    1.440  0.020  1.440
 1EH  CAA  CAC  aromatic  1.391  0.020  1.391
 1EH  CAM  NAG  single    1.347  0.020  1.347
 1EH  CAM  CAL  single    1.477  0.020  1.477
 1EH  NAH  CAF  aromatic  1.331  0.020  1.331
 1EH  CAC  CAF  aromatic  1.383  0.020  1.383
 1EH  SAK  CAL  aromatic  1.722  0.020  1.722
 1EH  SAK  CAJ  aromatic  1.722  0.020  1.722
 1EH  CAL  CAO  aromatic  1.367  0.020  1.367
 1EH  CAO  CAN  aromatic  1.411  0.020  1.411
 1EH  CAJ  CAV  single    1.463  0.020  1.463
 1EH  CAJ  CAN  aromatic  1.370  0.020  1.370
 1EH  CAY  CAV  aromatic  1.386  0.020  1.386
 1EH  CAY  CAX  aromatic  1.398  0.020  1.398
 1EH  CAV  CAR  aromatic  1.412  0.020  1.412
 1EH  CAX  CAT  aromatic  1.379  0.020  1.379
 1EH  CAR  CAU  aromatic  1.429  0.020  1.429
 1EH  CAR  CAQ  aromatic  1.408  0.020  1.408
 1EH  CAT  CAQ  aromatic  1.392  0.020  1.392
 1EH  CAU  CAW  aromatic  1.356  0.020  1.356
 1EH  CAQ  SAS  aromatic  1.728  0.020  1.728
 1EH  NBA  CAZ  single    1.340  0.020  1.340
 1EH  CAW  SAS  aromatic  1.737  0.020  1.737
 1EH  CAW  CAZ  single    1.485  0.020  1.485
 1EH  CAZ  OBB  double    1.222  0.020  1.222
 1EH  CAB  H1   single    0.930  0.020  1.080
 1EH  CAF  H2   single    0.930  0.020  1.080
 1EH  CAC  H3   single    0.930  0.020  1.080
 1EH  CAD  H4   single    0.970  0.020  1.090
 1EH  CAD  H5   single    0.970  0.020  1.090
 1EH  NAG  H6   single    0.860  0.020  1.020
 1EH  CAO  H7   single    0.930  0.020  1.080
 1EH  CAN  H8   single    0.930  0.020  1.080
 1EH  CAY  H9   single    0.930  0.020  1.080
 1EH  CAX  H10  single    0.930  0.020  1.080
 1EH  CAT  H11  single    0.930  0.020  1.080
 1EH  CAU  H12  single    0.930  0.020  1.080
 1EH  NBA  H13  single    0.860  0.020  1.020
 1EH  NBA  H14  single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 1EH  H1   CAB  CAA  121.32  3.000
 1EH  H1   CAB  CAE  120.90  3.000
 1EH  CAA  CAB  CAE  117.77  3.000
 1EH  NAH  CAE  CL   116.39  3.000
 1EH  NAH  CAE  CAB  125.13  3.000
 1EH  CL   CAE  CAB  118.48  3.000
 1EH  CAF  NAH  CAE  116.85  3.000
 1EH  H2   CAF  CAC  120.37  3.000
 1EH  H2   CAF  NAH  116.18  3.000
 1EH  CAC  CAF  NAH  123.45  3.000
 1EH  H3   CAC  CAA  121.29  3.000
 1EH  H3   CAC  CAF  119.86  3.000
 1EH  CAA  CAC  CAF  118.84  3.000
 1EH  CAD  CAA  CAC  122.21  3.000
 1EH  CAC  CAA  CAB  117.96  3.000
 1EH  CAD  CAA  CAB  119.79  3.000
 1EH  H5   CAD  H4   106.72  3.000
 1EH  H5   CAD  NAG  107.24  3.000
 1EH  H4   CAD  NAG  110.86  3.000
 1EH  H5   CAD  CAA  108.62  3.000
 1EH  H4   CAD  CAA  109.56  3.000
 1EH  NAG  CAD  CAA  113.56  3.000
 1EH  H6   NAG  CAM  120.88  3.000
 1EH  H6   NAG  CAD  117.53  3.000
 1EH  CAM  NAG  CAD  120.96  3.000
 1EH  CAL  CAM  OAP  120.74  3.000
 1EH  CAL  CAM  NAG  116.87  3.000
 1EH  OAP  CAM  NAG  122.39  3.000
 1EH  CAO  CAL  SAK  110.94  3.000
 1EH  CAO  CAL  CAM  124.88  3.000
 1EH  SAK  CAL  CAM  124.17  3.000
 1EH  CAJ  SAK  CAL   92.24  3.000
 1EH  H7   CAO  CAN  123.91  3.000
 1EH  H7   CAO  CAL  123.12  3.000
 1EH  CAN  CAO  CAL  112.96  3.000
 1EH  H8   CAN  CAJ  122.84  3.000
 1EH  H8   CAN  CAO  124.03  3.000
 1EH  CAJ  CAN  CAO  113.12  3.000
 1EH  CAV  CAJ  CAN  127.38  3.000
 1EH  CAN  CAJ  SAK  110.73  3.000
 1EH  CAV  CAJ  SAK  121.77  3.000
 1EH  CAR  CAV  CAY  118.33  3.000
 1EH  CAR  CAV  CAJ  122.58  3.000
 1EH  CAY  CAV  CAJ  119.09  3.000
 1EH  H9   CAY  CAX  119.13  3.000
 1EH  H9   CAY  CAV  119.24  3.000
 1EH  CAX  CAY  CAV  121.62  3.000
 1EH  H10  CAX  CAT  119.67  3.000
 1EH  H10  CAX  CAY  119.31  3.000
 1EH  CAT  CAX  CAY  121.02  3.000
 1EH  H11  CAT  CAQ  121.18  3.000
 1EH  H11  CAT  CAX  121.06  3.000
 1EH  CAQ  CAT  CAX  117.76  3.000
 1EH  CAR  CAQ  SAS  111.63  3.000
 1EH  SAS  CAQ  CAT  125.94  3.000
 1EH  CAR  CAQ  CAT  122.43  3.000
 1EH  CAW  SAS  CAQ   91.25  3.000
 1EH  CAU  CAR  CAQ  111.42  3.000
 1EH  CAQ  CAR  CAV  118.83  3.000
 1EH  CAU  CAR  CAV  129.74  3.000
 1EH  H12  CAU  CAW  122.16  3.000
 1EH  H12  CAU  CAR  124.71  3.000
 1EH  CAW  CAU  CAR  113.11  3.000
 1EH  CAZ  CAW  CAU  123.82  3.000
 1EH  CAZ  CAW  SAS  123.61  3.000
 1EH  CAU  CAW  SAS  112.57  3.000
 1EH  NBA  CAZ  OBB  123.42  3.000
 1EH  OBB  CAZ  CAW  119.96  3.000
 1EH  NBA  CAZ  CAW  116.62  3.000
 1EH  H14  NBA  H13  116.35  3.000
 1EH  H14  NBA  CAZ  119.26  3.000
 1EH  H13  NBA  CAZ  123.73  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 1EH  CONST_01  CAF  NAH  CAE  CAB     0.00   0.0  0
 1EH  CONST_02  CAF  CAC  CAA  CAB     0.00   0.0  0
 1EH  CONST_03  CAC  CAA  CAB  CAE     0.00   0.0  0
 1EH  CONST_04  CAC  CAF  NAH  CAE     0.00   0.0  0
 1EH  CONST_05  CAA  CAB  CAE  NAH     0.00   0.0  0
 1EH  CONST_06  CAA  CAC  CAF  NAH     0.00   0.0  0
 1EH  CONST_07  CAV  CAJ  SAK  CAL   180.00   0.0  0
 1EH  CONST_08  CAN  CAJ  SAK  CAL     0.00   0.0  0
 1EH  CONST_09  CAJ  CAN  CAO  CAL     0.00   0.0  0
 1EH  CONST_10  CAN  CAO  CAL  SAK     0.00   0.0  0
 1EH  CONST_13  CAO  CAN  CAJ  SAK     0.00   0.0  0
 1EH  CONST_14  CAJ  SAK  CAL  CAO     0.00   0.0  0
 1EH  CONST_15  CAV  CAJ  CAN  CAO   180.00   0.0  0
 1EH  CONST_18  CAX  CAY  CAV  CAJ   180.00   0.0  0
 1EH  CONST_19  CAU  CAR  CAV  CAJ     0.00   0.0  0
 1EH  CONST_20  CAQ  CAR  CAV  CAJ   180.00   0.0  0
 1EH  CONST_21  CAT  CAX  CAY  CAV     0.00   0.0  0
 1EH  CONST_22  CAW  CAU  CAR  CAV   180.00   0.0  0
 1EH  CONST_23  CAT  CAQ  CAR  CAV     0.00   0.0  0
 1EH  CONST_24  SAS  CAQ  CAR  CAV   180.00   0.0  0
 1EH  CONST_25  CAU  CAR  CAV  CAY   180.00   0.0  0
 1EH  CONST_26  CAQ  CAR  CAV  CAY     0.00   0.0  0
 1EH  CONST_27  CAQ  CAT  CAX  CAY     0.00   0.0  0
 1EH  CONST_28  CAR  CAV  CAY  CAX     0.00   0.0  0
 1EH  CONST_29  CAR  CAQ  CAT  CAX     0.00   0.0  0
 1EH  CONST_30  SAS  CAQ  CAT  CAX   180.00   0.0  0
 1EH  CONST_31  CAU  CAR  CAQ  CAT   180.00   0.0  0
 1EH  CONST_32  CAW  SAS  CAQ  CAT   180.00   0.0  0
 1EH  CONST_33  CAW  CAU  CAR  CAQ     0.00   0.0  0
 1EH  CONST_34  CAU  CAW  SAS  CAQ     0.00   0.0  0
 1EH  CONST_35  CAU  CAR  CAQ  SAS     0.00   0.0  0
 1EH  CONST_36  CAR  CAU  CAW  SAS     0.00   0.0  0
 1EH  CONST_37  CAW  SAS  CAQ  CAR     0.00   0.0  0
 1EH  CONST_38  CAD  CAA  CAB  CAE   180.00   0.0  0
 1EH  CONST_39  CAA  CAB  CAE  CL    180.00   0.0  0
 1EH  CONST_40  CAF  NAH  CAE  CL    180.00   0.0  0
 1EH  CONST_41  CAD  CAA  CAC  CAF   180.00   0.0  0
 1EH  CONST_42  CAJ  SAK  CAL  CAM   180.00   0.0  0
 1EH  CONST_43  CAN  CAO  CAL  CAM   180.00   0.0  0
 1EH  CONST_44  CAZ  CAW  SAS  CAQ   180.00   0.0  0
 1EH  CONST_45  CAZ  CAW  CAU  CAR   180.00   0.0  0
 1EH  CONST_46  H3   CAC  CAA  CAB   180.00   0.0  0
 1EH  CONST_47  H2   CAF  NAH  CAE   180.00   0.0  0
 1EH  CONST_48  H1   CAB  CAE  NAH   180.00   0.0  0
 1EH  CONST_49  H8   CAN  CAO  CAL   180.00   0.0  0
 1EH  CONST_50  H7   CAO  CAL  SAK   180.00   0.0  0
 1EH  CONST_51  H9   CAY  CAV  CAJ     0.00   0.0  0
 1EH  CONST_52  H10  CAX  CAY  CAV   180.00   0.0  0
 1EH  CONST_53  H12  CAU  CAR  CAV     0.00   0.0  0
 1EH  CONST_54  H11  CAT  CAX  CAY   180.00   0.0  0
 1EH  CONST_55  CAL  CAM  NAG  CAD   180.00   0.0  0
 1EH  CONST_56  H6   NAG  CAM  CAL     0.00   0.0  0
 1EH  CONST_57  H13  NBA  CAZ  CAW     0.00   0.0  0
 1EH  CONST_58  H14  NBA  CAZ  CAW   180.00   0.0  0
 1EH  CONST_59  OAP  CAM  NAG  CAD     0.00   0.0  0
 1EH  Var_01    NAG  CAD  CAA  CAB  -151.41  30.0  2
 1EH  Var_02    SAK  CAL  CAM  NAG    14.26  30.0  2
 1EH  Var_03    NBA  CAZ  CAW  SAS     9.56  30.0  2
 1EH  Var_04    CAM  NAG  CAD  CAA    70.69  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 1EH  plan-1  CAM  0.020
 1EH  plan-1  CAL  0.020
 1EH  plan-1  SAK  0.020
 1EH  plan-1  CAO  0.020
 1EH  plan-1  CAN  0.020
 1EH  plan-1  CAJ  0.020
 1EH  plan-1  CAV  0.020
 1EH  plan-1  H7   0.020
 1EH  plan-1  H8   0.020
 1EH  plan-2  CAB  0.020
 1EH  plan-2  CAE  0.020
 1EH  plan-2  CL   0.020
 1EH  plan-2  NAH  0.020
 1EH  plan-2  CAF  0.020
 1EH  plan-2  CAC  0.020
 1EH  plan-2  CAA  0.020
 1EH  plan-2  CAD  0.020
 1EH  plan-2  H1   0.020
 1EH  plan-2  H2   0.020
 1EH  plan-2  H3   0.020
 1EH  plan-3  CAJ  0.020
 1EH  plan-3  CAV  0.020
 1EH  plan-3  CAY  0.020
 1EH  plan-3  CAX  0.020
 1EH  plan-3  CAT  0.020
 1EH  plan-3  CAQ  0.020
 1EH  plan-3  SAS  0.020
 1EH  plan-3  CAR  0.020
 1EH  plan-3  CAU  0.020
 1EH  plan-3  CAW  0.020
 1EH  plan-3  CAZ  0.020
 1EH  plan-3  H9   0.020
 1EH  plan-3  H10  0.020
 1EH  plan-3  H11  0.020
 1EH  plan-3  H12  0.020
 1EH  plan-4  CAD  0.020
 1EH  plan-4  NAG  0.020
 1EH  plan-4  CAM  0.020
 1EH  plan-4  OAP  0.020
 1EH  plan-4  CAL  0.020
 1EH  plan-4  H6   0.020
 1EH  plan-5  CAW  0.020
 1EH  plan-5  CAZ  0.020
 1EH  plan-5  OBB  0.020
 1EH  plan-5  NBA  0.020
 1EH  plan-5  H13  0.020
 1EH  plan-5  H14  0.020

